How Candida antarctica lipase B can be activated in natural deep eutectic solvents: experimental and molecular dynamics studies

2019 ◽  
Vol 95 (1) ◽  
pp. 86-93 ◽  
Author(s):  
Binbin Nian ◽  
Chen Cao ◽  
Yuanfa Liu
2022 ◽  
Author(s):  
Zohreh Nazarian ◽  
Seyed Shahriar Arab

With the aim of gaining understanding of the molecular basis of Candida antarctica lipase B (CALB) catalyzed regioselective mono aza-Michael addition of Benzhydrazide to Diethyl maleat (DEM) we decided to carry out molecular dynamics (MD) simulation studies in parallel with our experimental study. We found a correlation between the activity of CALB and the choice of solvent. Our study showed that solvent affects the performance of the enzyme due to the binding of solvent molecules to the enzyme active site region, and the solvation energy of substrates in the different solvents. We found that CALB is only active in nonpolar solvent (i.e. Hexane), and therefore we investigated the influence of Hexane on the catalytic activity of CALB for the reaction. The results of this study and related experimental validation from our studies have been discussed here.


RSC Advances ◽  
2017 ◽  
Vol 7 (21) ◽  
pp. 12518-12523 ◽  
Author(s):  
Pengfei Zhou ◽  
Xuping Wang ◽  
Bo Yang ◽  
Frank Hollmann ◽  
Yonghua Wang

Epoxides are important synthetic intermediates for the synthesis of a broad range of industrial products.


2018 ◽  
Vol 129 ◽  
pp. 12-24 ◽  
Author(s):  
Nathalia Saraiva Rios ◽  
Maisa Pessoa Pinheiro ◽  
Magno Luís Bezerra Lima ◽  
Denise Maria Guimarães Freire ◽  
Ivanildo José da Silva ◽  
...  

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